Chemical Components in the PDB

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617 : Summary

Code

617

One-letter code

X

Molecule name

2-{[(4-CHLOROPHENOXY)ACETYL]AMINO}BENZOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{[(4-chlorophenoxy)acetyl]amino}benzoic acid
OpenEye OEToolkits 1.5.0 2-[2-(4-chlorophenoxy)ethanoylamino]benzoic acid

Formula

C15 H12 Cl N O4

Formal charge

0

Molecular weight

305.713 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc2ccc(OCC(=O)Nc1ccccc1C(=O)O)cc2
SMILES CACTVS 3.341 OC(=O)c1ccccc1NC(=O)COc2ccc(Cl)cc2
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C(=O)O)NC(=O)COc2ccc(cc2)Cl
Canonical SMILES CACTVS 3.341 OC(=O)c1ccccc1NC(=O)COc2ccc(Cl)cc2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C(=O)O)NC(=O)COc2ccc(cc2)Cl

IUPAC InChI

InChI=1S/C15H12ClNO4/c16-10-5-7-11(8-6-10)21-9-14(18)17-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)

IUPAC InChI key

LXSDGQYDSDIUPN-UHFFFAOYSA-N
617

wwPDB Information

Atom count

33 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-06-26

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned